3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one

C13H15N3OS — CID 5294544

IUPAC3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C13H15N3OS/c1-2-16-12(17)9-7-8-5-3-4-6-10(8)14-11(9)15-13(16)18/h7H,2-6H2,1H3,(H,14,15,18)
InChIKeyRYMPDWNZCQXSCM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.35
Rot. Bonds1

About 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one

3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 5294544) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
PubChem CID5294544
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C13H15N3OS/c1-2-16-12(17)9-7-8-5-3-4-6-10(8)14-11(9)15-13(16)18/h7H,2-6H2,1H3,(H,14,15,18)
InChIKeyRYMPDWNZCQXSCM-UHFFFAOYSA-N
XLogP2.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (CID 5294544) is 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is RYMPDWNZCQXSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-16-12(17)9-7-8-5-3-4-6-10(8)14-11(9)15-13(16)18/h7H,2-6H2,1H3,(H,14,15,18).
What are the key properties of 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 5294544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).